{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.5 ] [ 0.5 0 0 ] [ 0.006852 0.294358 0.260863 ] [ 0.993148 0.794358 0.239137 ] [ 0.006852 0.205642 0.760863 ] [ 0 0.5 0 ] [ 0.993148 0.705642 0.739137 ] [ 0 0 0.5 ] [ 0.821024 0.462922 0.83101 ] [ 0.178976 0.962922 0.66899 ] [ 0.821024 0.037078 0.33101 ] [ 0.178976 0.537078 0.16899 ] [ 0.809168 0.351056 0.558229 ] [ 0.363415 0.221935 0.434433 ] [ 0.351511 0.050503 0.164083 ] [ 0.363415 0.278065 0.934433 ] [ 0.636585 0.778065 0.565567 ] [ 0.809168 0.148944 0.058229 ] [ 0.351511 0.449497 0.664083 ] [ 0.190832 0.851056 0.941771 ] [ 0.648489 0.949497 0.835917 ] [ 0.648489 0.550503 0.335917 ] [ 0.190832 0.648944 0.441771 ] [ 0.636585 0.721935 0.065567 ] ] } "species" { "source-value" [ "Zr" "Zr" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Se" "Se" "Se" "Se" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.78593141727 "source-unit" "angstrom" } "b" { "source-value" 7.73230909 "source-unit" "angstrom" } "c" { "source-value" 13.5036858634 "source-unit" "angstrom" } "beta" { "source-value" 91.769020634 "source-unit" "degree" } }